5-Hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one
PubChem CID: 155522062
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| Compound Synonyms | CHEMBL4451294 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJMCXQAGHPPOBA-UHFFFAOYSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.017 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.172 |
| Compound Name | 5-Hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 240.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1431537999999994 |
| Inchi | InChI=1S/C13H20O4/c1-7(2)6-8(14)9-10(15)11(16)13(3,4)12(9)17-5/h7,11,16H,6H2,1-5H3 |
| Smiles | CC(C)CC(=O)C1=C(C(C(C1=O)O)(C)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients